(3S,6S)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluorothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine

C20H17ClF4N4O3S2 — CID 90137912

IUPAC(3S,6S)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluorothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine
SMILESC[C@]1(CC(F)(F)F)C(N)=N[C@](C)(c2sc(-c3nnc(-c4ccc(Cl)cc4)o3)cc2F)CS1(=O)=O
InChIInChI=1S/C20H17ClF4N4O3S2/c1-18(9-34(30,31)19(2,17(26)27-18)8-20(23,24)25)14-12(22)7-13(33-14)16-29-28-15(32-16)10-3-5-11(21)6-4-10/h3-7H,8-9H2,1-2H3,(H2,26,27)/t18-,19-/m0/s1
InChIKeyIBGJBGCEQLLKPR-OALUTQOASA-N
MW536.96 g/mol
LogP4.97
Rot. Bonds4

About (3S,6S)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluorothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine

(3S,6S)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluorothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine (PubChem CID 90137912) has the molecular formula C20H17ClF4N4O3S2 and a molecular weight of 536.96 g/mol. Its IUPAC name is (3S,6S)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluorothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3S,6S)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluorothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine
PubChem CID90137912
Molecular FormulaC20H17ClF4N4O3S2
Molecular Weight536.96 g/mol
Exact Mass536.04
IUPAC Name(3S,6S)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluorothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine
SMILESC[C@]1(CC(F)(F)F)C(N)=N[C@](C)(c2sc(-c3nnc(-c4ccc(Cl)cc4)o3)cc2F)CS1(=O)=O
InChIInChI=1S/C20H17ClF4N4O3S2/c1-18(9-34(30,31)19(2,17(26)27-18)8-20(23,24)25)14-12(22)7-13(33-14)16-29-28-15(32-16)10-3-5-11(21)6-4-10/h3-7H,8-9H2,1-2H3,(H2,26,27)/t18-,19-/m0/s1
InChIKeyIBGJBGCEQLLKPR-OALUTQOASA-N
XLogP4.97
TPSA111.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.96
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S,6S)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluorothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluorothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine?
The IUPAC name of (3S,6S)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluorothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine (CID 90137912) is (3S,6S)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluorothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3S,6S)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluorothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3S,6S)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluorothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine is C[C@]1(CC(F)(F)F)C(N)=N[C@](C)(c2sc(-c3nnc(-c4ccc(Cl)cc4)o3)cc2F)CS1(=O)=O.
What is the InChIKey of (3S,6S)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluorothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine?
The InChIKey is IBGJBGCEQLLKPR-OALUTQOASA-N. The full InChI is InChI=1S/C20H17ClF4N4O3S2/c1-18(9-34(30,31)19(2,17(26)27-18)8-20(23,24)25)14-12(22)7-13(33-14)16-29-28-15(32-16)10-3-5-11(21)6-4-10/h3-7H,8-9H2,1-2H3,(H2,26,27)/t18-,19-/m0/s1.
What are the key properties of (3S,6S)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluorothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine?
(3S,6S)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluorothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine has a molecular weight of 536.96 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluorothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 90137912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).